Compound information
- Natural Products
- ZC2605632
- Molecular Formula
- C21H26N2O3
- Molecular Weight
- 354.194342692 g/mol
- Structure
-
- IUPAC Name
- benzyl N-[(1S)-1-[(3,4-dimethylphenyl)carbamoyl]-2-methyl-propyl]carbamate
- InChI
- InChI=1S/C21H26N2O3/c1-14(2)19(20(24)22-18-11-10-15(3)16(4)12-18)23-21(25)26-13-17-8-6-5-7-9-17/h5-12,14,19H,13H2,1-4H3,(H,22,24)(H,23,25)/t19-/m0/s1
- InChI Key
- PPSOQAGZJPVWFD-IBGZPJMESA-N
- SMILES
- Cc1ccc(NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1C
- Source
- ZINC000004577594
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 26 | Ring Count | 2 |
| Heteroatom Count | 5 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 67.43 Å2 | LogP | 4.385 |
| LogS | -5.296 | LogD | 3.95 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.039 | Pgp substrate | 0.006 |
| HIA | 0.966 | F20 % | 0.99 |
| F30 % | 0.974 | Caco-2 | -4.847 |
| MDCK | -4.577 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.38 | PPB | 100.333 |
| VD | 0.723 | Fu | 2.098 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.967 | CYP1A2 substrate | 0.833 |
| CYP2A6 substrate | 0.835 | CYP2B6 substrate | 0.778 |
| CYP2C19 inhibitor | 0.989 | CYP2C19 substrate | 0.979 |
| CYP2C8 substrate | 0.951 | CYP2C9 inhibitor | 0.904 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.612 |
| CYP2D6 substrate | 0.969 | CYP2E1 substrate | 0.611 |
| CYP3A4 inhibitor | 0.656 | CYP3A4 substrate | 0.983 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.48 | CL | 7.286 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.011 | Hepatotoxicity | 0.984 |
| Mutagenicity | 0.859 | Rat Oral Acute Toxicity | 0.017 |
| FDAMDD | 0.303 | Skin Sensitization | 0.033 |
| Carcinogenicity | 0.067 | Eye Corrosion | 0.006 |
| Eye Irritation | 0.006 | Respiratory Toxicity | 0.002 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 1.211 | IGC50 | 4.251 |
| LC50FM | 4.74 | LC50DM | 6.393 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.153 | NR-AR-LBD | 0.212 |
| NR-AhR | 0.286 | NR-Aromatase | 0.208 |
| NR-ER | 0.585 | NR-ER-LBD | 0.416 |
| NR-PPAR-gamma | 0.342 | SR-ARE | 0.331 |
| SR-ATAD5 | 0.518 | SR-HSE | 0.208 |
| SR-MMP | 0.863 | SR-p53 | 0.419 |
Similar covalent drugs
No similar covalent drugs found for this compound.